cafenstrole_CONF46_octanol

Title:	cafenstrole_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368512
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22N4O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cafenstrole_CONF46_octanol
S	1.254970	1.627658	0.070140
O	1.778795	2.577669	1.038764
O	0.810106	2.135451	-1.217670
O	-3.702632	-1.304974	1.710603
N	-3.843457	-0.529769	-0.411950
N	-2.005054	-0.008577	1.015604
N	-1.151877	0.436503	0.094293
N	-0.312054	0.740686	2.151519
C	2.393688	0.278154	-0.152782
C	2.401314	-0.426480	-1.372524
C	3.272746	-0.057831	0.897404
C	4.279034	-1.741302	-0.547016
C	3.361789	-1.419485	-1.534898
C	4.200575	-1.064582	0.662244
C	-0.168225	0.876310	0.823145
C	1.448908	-0.232024	-2.521188
C	3.285638	0.553313	2.273146
C	-3.498295	0.390542	-1.496440
C	-5.078631	-1.289526	-0.619557
C	-3.262691	-0.662867	0.777430
C	5.323854	-2.787838	-0.772686
C	-1.481583	0.172763	2.247675
C	-2.737357	-0.284805	-2.619990
C	-6.311686	-0.553639	-0.128437
H	3.382428	-1.965889	-2.470451
H	4.882186	-1.332466	1.461148
H	-4.443245	0.783214	-1.876017
H	-2.952886	1.246772	-1.112942
H	-5.157382	-1.479069	-1.690102
H	-4.992070	-2.262775	-0.139589
H	1.664683	0.671742	-3.088788
H	1.543492	-1.074046	-3.204836
H	0.407697	-0.186283	-2.209555
H	3.886299	-0.073468	2.930139
H	3.730512	1.546887	2.278180
H	2.295366	0.629982	2.717869
H	5.054767	-3.457082	-1.588876
H	6.279178	-2.324976	-1.029996
H	5.489392	-3.387665	0.122197
H	-1.983817	-0.107492	3.159159
H	-1.805030	-0.720776	-2.265449
H	-3.327273	-1.075731	-3.085331
H	-2.497386	0.444886	-3.394194
H	-7.204259	-1.136577	-0.357981
H	-6.285450	-0.394565	0.949238
H	-6.419410	0.416961	-0.614934

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O2	1.454354
S1	O3	1.454033
S1	C9	1.779757
S1	C15	1.776802
O4	C20	1.215180
N5	C19	1.464918
N5	C20	1.330274
N5	C18	1.463635
N6	N7	1.332224
N6	C22	1.350890
N6	C20	1.437523
N7	C15	1.300856
N8	C22	1.303680
N8	C15	1.343003
C9	C11	1.410149
C9	C10	1.408665
C10	C16	1.504766
C10	C13	1.391020
C11	C17	1.505433
C11	C14	1.389142
C12	C14	1.387954
C12	C21	1.495932
C12	C13	1.385935
C13	H25	1.083625
C14	H26	1.083791
C16	H33	1.087809
C16	H31	1.088817
C16	H32	1.088725
C17	H35	1.088636
C17	H36	1.088253
C17	H34	1.088709
C18	C23	1.515746
C18	H28	1.085206
C18	H27	1.091421
C19	H29	1.090044
C19	H30	1.088612
C19	C24	1.517614
C21	H38	1.092288
C21	H39	1.089959
C21	H37	1.089248
C22	H40	1.077768
C23	H43	1.090608
C23	H41	1.088579
C23	H42	1.090920
C24	H44	1.090502
C24	H45	1.089668
C24	H46	1.091031

Solvation input


CPCM Dielectric	-0.03550281Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1465.94698140	Eh
Nuclear Repulsion	2362.24075646	Eh
Electronic Energy	-3828.18773786	Eh
One Electron Energy	-6698.77128790	Eh
Two Electron Energy	2870.58355004	Eh
Potential Energy	-2926.44537692	Eh
Kinetic Energy	1460.49839551	Eh
Virial Ratio	2.00373063
Dispersion correction	-0.023967599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.06411	7.10275	-0.96136
y	-14.36123	11.88495	-2.47628
z	-13.75356	12.34333	-1.41022
μ [Debye]			7.64439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1465.9469814	Eh
Final Single Point Energy	-1465.970949
CPCM Dielectric	-0.03550281	Eh
Nuclear Repulsion	2362.24075646	Eh
Dispersion correction	-0.023967599	Eh

Report data

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